benzyl 5-amino-2-(trifluoromethyl)benzoate

C15H12F3NO2 — CID 86720501

IUPACbenzyl 5-amino-2-(trifluoromethyl)benzoate
SMILESNc1ccc(C(F)(F)F)c(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C15H12F3NO2/c16-15(17,18)13-7-6-11(19)8-12(13)14(20)21-9-10-4-2-1-3-5-10/h1-8H,9,19H2
InChIKeyJGZBXSDRYWNHLN-UHFFFAOYSA-N
MW295.26 g/mol
LogP3.64
Rot. Bonds3

About benzyl 5-amino-2-(trifluoromethyl)benzoate

benzyl 5-amino-2-(trifluoromethyl)benzoate (PubChem CID 86720501) has the molecular formula C15H12F3NO2 and a molecular weight of 295.26 g/mol. Its IUPAC name is benzyl 5-amino-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namebenzyl 5-amino-2-(trifluoromethyl)benzoate
PubChem CID86720501
Molecular FormulaC15H12F3NO2
Molecular Weight295.26 g/mol
Exact Mass295.08
IUPAC Namebenzyl 5-amino-2-(trifluoromethyl)benzoate
SMILESNc1ccc(C(F)(F)F)c(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C15H12F3NO2/c16-15(17,18)13-7-6-11(19)8-12(13)14(20)21-9-10-4-2-1-3-5-10/h1-8H,9,19H2
InChIKeyJGZBXSDRYWNHLN-UHFFFAOYSA-N
XLogP3.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-amino-2-(trifluoromethyl)benzoate?
The IUPAC name of benzyl 5-amino-2-(trifluoromethyl)benzoate (CID 86720501) is benzyl 5-amino-2-(trifluoromethyl)benzoate.
What is the SMILES notation for benzyl 5-amino-2-(trifluoromethyl)benzoate?
The canonical SMILES for benzyl 5-amino-2-(trifluoromethyl)benzoate is Nc1ccc(C(F)(F)F)c(C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 5-amino-2-(trifluoromethyl)benzoate?
The InChIKey is JGZBXSDRYWNHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2/c16-15(17,18)13-7-6-11(19)8-12(13)14(20)21-9-10-4-2-1-3-5-10/h1-8H,9,19H2.
What are the key properties of benzyl 5-amino-2-(trifluoromethyl)benzoate?
benzyl 5-amino-2-(trifluoromethyl)benzoate has a molecular weight of 295.26 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-amino-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 86720501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).